5-(3-chloro-4-pyridinyl)-N-[(3S)-1-(cyclobutylamino)-5-(3,3-difluoropiperidin-1-yl)-1-oxopentan-3-yl]-1-cyclopentylpyrazole-3-carboxamide

C28H37ClF2N6O2 — CID 129226878

About 5-(3-chloro-4-pyridinyl)-N-[(3S)-1-(cyclobutylamino)-5-(3,3-difluoropiperidin-1-yl)-1-oxopentan-3-yl]-1-cyclopentylpyrazole-3-carboxamide

5-(3-chloro-4-pyridinyl)-N-[(3S)-1-(cyclobutylamino)-5-(3,3-difluoropiperidin-1-yl)-1-oxopentan-3-yl]-1-cyclopentylpyrazole-3-carboxamide (PubChem CID 129226878) has the molecular formula C28H37ClF2N6O2 and a molecular weight of 563.09 g/mol. Its IUPAC name is 5-(3-chloro-4-pyridinyl)-N-[(3S)-1-(cyclobutylamino)-5-(3,3-difluoropiperidin-1-yl)-1-oxopentan-3-yl]-1-cyclopentylpyrazole-3-carboxamide.

Molecular Properties

• Compound Name: 5-(3-chloro-4-pyridinyl)-N-[(3S)-1-(cyclobutylamino)-5-(3,3-difluoropiperidin-1-yl)-1-oxopentan-3-yl]-1-cyclopentylpyrazole-3-carboxamide
• PubChem CID: 129226878
• Molecular Formula: C28H37ClF2N6O2
• Molecular Weight: 563.09 g/mol
• Exact Mass: 562.26
• IUPAC Name: 5-(3-chloro-4-pyridinyl)-N-[(3S)-1-(cyclobutylamino)-5-(3,3-difluoropiperidin-1-yl)-1-oxopentan-3-yl]-1-cyclopentylpyrazole-3-carboxamide
• SMILES: O=C(C[C@H](CCN1CCCC(F)(F)C1)NC(=O)c1cc(-c2ccncc2Cl)n(C2CCCC2)n1)NC1CCC1
• InChI: InChI=1S/C28H37ClF2N6O2/c29-23-17-32-12-9-22(23)25-16-24(35-37(25)21-7-1-2-8-21)27(39)34-20(15-26(38)33-19-5-3-6-19)10-14-36-13-4-11-28(30,31)18-36/h9,12,16-17,19-21H,1-8,10-11,13-15,18H2,(H,33,38)(H,34,39)/t20-/m0/s1
• InChIKey: YSGLZWKTVHYCEI-FQEVSTJZSA-N
• XLogP: 4.99
• TPSA: 92.15 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	563.09
LogP ≤ 5	4.99
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 5-(3-chloro-4-pyridinyl)-N-[(3S)-1-(cyclobutylamino)-5-(3,3-difluoropiperidin-1-yl)-1-oxopentan-3-yl]-1-cyclopentylpyrazole-3-carboxamide?

The IUPAC name of 5-(3-chloro-4-pyridinyl)-N-[(3S)-1-(cyclobutylamino)-5-(3,3-difluoropiperidin-1-yl)-1-oxopentan-3-yl]-1-cyclopentylpyrazole-3-carboxamide (CID 129226878) is 5-(3-chloro-4-pyridinyl)-N-[(3S)-1-(cyclobutylamino)-5-(3,3-difluoropiperidin-1-yl)-1-oxopentan-3-yl]-1-cyclopentylpyrazole-3-carboxamide.

What is the SMILES notation for 5-(3-chloro-4-pyridinyl)-N-[(3S)-1-(cyclobutylamino)-5-(3,3-difluoropiperidin-1-yl)-1-oxopentan-3-yl]-1-cyclopentylpyrazole-3-carboxamide?

The canonical SMILES for 5-(3-chloro-4-pyridinyl)-N-[(3S)-1-(cyclobutylamino)-5-(3,3-difluoropiperidin-1-yl)-1-oxopentan-3-yl]-1-cyclopentylpyrazole-3-carboxamide is O=C(C[C@H](CCN1CCCC(F)(F)C1)NC(=O)c1cc(-c2ccncc2Cl)n(C2CCCC2)n1)NC1CCC1.

What is the InChIKey of 5-(3-chloro-4-pyridinyl)-N-[(3S)-1-(cyclobutylamino)-5-(3,3-difluoropiperidin-1-yl)-1-oxopentan-3-yl]-1-cyclopentylpyrazole-3-carboxamide?

The InChIKey is YSGLZWKTVHYCEI-FQEVSTJZSA-N. The full InChI is InChI=1S/C28H37ClF2N6O2/c29-23-17-32-12-9-22(23)25-16-24(35-37(25)21-7-1-2-8-21)27(39)34-20(15-26(38)33-19-5-3-6-19)10-14-36-13-4-11-28(30,31)18-36/h9,12,16-17,19-21H,1-8,10-11,13-15,18H2,(H,33,38)(H,34,39)/t20-/m0/s1.

What are the key properties of 5-(3-chloro-4-pyridinyl)-N-[(3S)-1-(cyclobutylamino)-5-(3,3-difluoropiperidin-1-yl)-1-oxopentan-3-yl]-1-cyclopentylpyrazole-3-carboxamide?

5-(3-chloro-4-pyridinyl)-N-[(3S)-1-(cyclobutylamino)-5-(3,3-difluoropiperidin-1-yl)-1-oxopentan-3-yl]-1-cyclopentylpyrazole-3-carboxamide has a molecular weight of 563.09 g/mol, XLogP of 4.99, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 5-(3-chloro-4-pyridinyl)-N-[(3S)-1-(cyclobutylamino)-5-(3,3-difluoropiperidin-1-yl)-1-oxopentan-3-yl]-1-cyclopentylpyrazole-3-carboxamide is sourced from PubChem (CID 129226878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).